2-(2-fluorophenyl)-1H-1,3-benzodiazole

• ChemBase ID: 255794
• Molecular Formular: C13H9FN2
• Molecular Mass: 212.2223632
• Monoisotopic Mass: 212.07497652
• SMILES: c1(nc2c([nH]1)cccc2)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C13H9FN2/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,(H,15,16)
• InChIKey: ASFACGIBGAEFHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(2-fluorophenyl)-1H-1,3-benzodiazole
• Synonyms: 2-(2-fluorophenyl)-1H-1,3-benzodiazole

Database IDs

• CAS Number: 321-51-7
• MDL Number: MFCD01086283
• PubChem SID: 164311704
• PubChem CID: 735513

CALCULATED PROPERTIES

• Acid pKa: 11.027004
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.356647
• LogD (pH = 7.4): 3.4259198
• Log P: 3.4269762
• Molar Refractivity: 70.2865 cm^3
• Polarizability: 24.597528 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.827

Product Information

• Purity: 95%